N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 633154
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)CNC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H20N4O2/c23-16-5-2-10-22(16)13-8-6-12(7-9-13)11-19-18(24)17-14-3-1-4-15(14)20-21-17/h6-9H,1-5,10-11H2,(H,19,24)(H,20,21)
• InChIKey: BLVSWKHIDZFVBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[4-(2-oxopyrrolidin-1-yl)benzyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.024915
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5626241
• LogD (pH = 7.4): 1.5626272
• Log P: 1.5626283
• 摩尔折射率: 91.748 cm^3
• 极化性: 33.900562 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.26
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4